Molecule

ID:82969

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O₃
Molecular Mass
245.0302
Exact Mass
243.94835403
Charge
0
InChI
InChI=1S/C7H5BrN2O3/c1-12-5-3-2-4-7(6(5)8)9-13-10(4)11/h2-3H,1H3
InChIKey
FYLHPRHSQDINCZ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1Br)no[n+]2[O-]
Isomeric Smiles
[n+]1(c2c(no1)c(c(cc2)OC)Br)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.6205
LogD (pH = 7.4)
1.6205
Log P
1.6205
Molar Refractivity
69.5212
Polarizability
19.011263
Polar Surface Area
60.72
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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